Xerus
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pedrobcst
XRay Estimation and Refinement Using Similarity (XERUS)
Hi all, I get this error message tryinig to install xerus in a conda environment. with pip install -e . I get this error: ImportError: Error importing numpy: you should...
Hi when running Examples notebook, I encounter such issue when getting to optimization step (both on Windows and Mac): mixture.run_optimizer(n_trials = 200, # How many runs to try n_startup =...
Hi I have an issue on Linux version (through a virtual box) with the GSASII scriptable installation. When I do the test, I run into an error for test_gsas2.py ERROR...
When there is broken cif file downloaded, the program will try to find data_value and never stops. Here i added a time_out control for that with 10 seconds. if the...
In the analyze function, even if we specified is_ceramic = Ture, it will only take care of ignor_com, but non oxide combinations are still listed in query? (i think )...
Hello, Thank you for the nice work! While using Xerus, i feel there might be many repeating querying from the database? For instance a system with elements A, B, C,...
Currently, one of the main issues of when querying the COD is the lack of control on what structure we obtain. As discussed in the paper, one of the main...
As of latest version, the "dummy" entry created into the database when no structures exist for a given element combination in any of the databases providers to avoid continuosly requerying...
Change the input paramaters to st.forms so we dont always reload the app.
Currently, everytime the ```analyze``` function is ran (even if the same paremeters), Xerus will re-simulate, re-query the database. This can be time consuming, and actually makes the sometimes needed iterative...